[SIESTA-L] Cobalt

Dear SIESTA users, I need a Basis for Cobalt (Co) atom. I hope that someone among you, has already worked on the Cobalt send me the basis for Cobalt (Co) thanks in advance Ali.

[SIESTA-L] Total electron density

Hi everybody, I would like to extract the total electron density (core+valance) at the end of SIESTA calculations in order to use it in a Bader analysis. How can i take into account the core electron density in the .RHO file ? Have you some suggestions ? Thank you, best regards. Michel Sassi.

[SIESTA-L] Fwd: How to optimise an ortho-rhombic crystal structure.

Hello SIESTA user, I am doing the calculation of ortho-rhombic CaRuO3, Pnma space group. How I find the relax crystal structure.?? Actually I started with some initial lattice paramter and atomic positions and using the MD.VariableCell .true. after relaxation although i am getting the lattice param

Re: [SIESTA-L] Cobalt

hi, you can it from the siesta pseudopotential/basis database website. http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ s.auluck -- ... Prof. Sushil Auluck Phone:+91-512-6797092/6148 Departme

Re: [SIESTA-L] Total electron density

Dear Michel, Take a look into the article about Bader analysis in SIESTA by Olexandr Voznyy: http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/ It may be helpful for you. regards, Yurko 2008/6/19 Michel Sassi <[EMAIL PROTECTED]>: > Hi everybody, > > I would like to extract the to

Re: [SIESTA-L] Cobalt

Hi, Yoy can use the it from the siesta web-site http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ or you can be generate yourself from the atom program. Hope it helps, Subhra Kulshrestha Project Fellow (UGC), Condensed MatterTheory Group School of Studies in Physics Jiwaji University,

Re: [SIESTA-L] Cobalt

Ali, Since there is no basis set for Co contributed to the database of siesta, you can do two things to get a suitable basis set: either you optimize it by the simplex method (see the references on the siesta website: Anglada et al), or you scan the possible values of energy shifts, optimizing th

Re: [SIESTA-L] Total electron density

Hi, I modified the code a little but to do this. You'll get the idea here http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/ Some code is there, but it's not final. I'll be glad to finish it with someone's help. Michel Sassi wrote: Hi everybody, I would like to extract the t

Re: [SIESTA-L] Cobalt

How do you determine the 'best' PAO.Basis? Thank you in advance. From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on behalf of Eduardo Anglada Sent: Thu 6/19/2008 9:50 AM To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] Cobalt Th

Re: [SIESTA-L] Cobalt

Hi, That's the problem, there is no ultimate systematic scheme. My recommendation: Start optimizing the energyshift parameter. Once the energy is converged with respect to this parameter then you can optimize the splitnorm of the multiple zetas. For the soft confining parameters you can use a v

Re: [SIESTA-L] Total electron density

Hi Michel and all the list Take a look at section 7.11 of the manual, I think this is what you want: " **SaveTotalCharge** (/logical/): Instructs to write the total charge density (ionic+electronic) at the mesh used by DHSCF, in file SystemLabel.TOCH. This file can be read by routine IO